The swap Monte Carlo algorithm allows the preparation of highly stable glassy configurations for a number of glass-formers but is inefficient for some models, such as the much studied binary Kob-Andersen (KA) mixture. We have recently developed generalizations to the KA model where swap can be very effective. Here, we show that these models can, in turn, be used to considerably enhance the stability of glassy configurations in the original KA model at no computational cost. We successfully develop several numerical strategies both in and out of equilibrium to achieve this goal and show how to optimize them. We provide several physical measurements indicating that the proposed algorithms considerably enhance mechanical and thermodynamic stability in the KA model, including a transition toward brittle yielding behavior. Our results thus pave the way for future studies of stable glasses using the KA model.
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Adv Sci (Weinh)
March 2025
Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, Barcelona, 08193, Spain.
Prussian-blue nanoparticles (PBNPs) show promise in electrochemical hydrogen peroxide (HO) sensing but face operational stability challenges without complex strategies. This study introduces a simplified, polymer-based synthesis method, enhancing their stability in a single step. Chemical polymerization of Prussian-blue (PB) and poly(3,4-ethylenedioxythiophene) (PEDOT) with gelatin as a polycationic soft template yields a self-assembled PB-infused Catalytic Hetero-interface Architecture (PB-CHIA) that remarkably improves the stability of PBNPs and offers functional groups for enzyme immobilization, supporting robust biosensing applications.
View Article and Find Full Text PDFJ Phys Chem B
March 2025
National Innovation Institute of Defense Technology, Beijing 100071, China.
Understanding the structure-dynamic relationship during the glass transition remains a complex challenge. Recent studies suggest that machine learning (ML) models improve in predicting glassy dynamics when incorporating the distance from the initial to equilibrium states. However, the directional aspect of particle vibrations within the cage has been overlooked.
View Article and Find Full Text PDFInorg Chem
March 2025
Institut für Anorganische Chemie, Julius-Maximilians-Universität Würzburg, Am Hubland, Würzburg D-97074, Germany.
Square-planar -configured metal complexes and their excited states play a key role in photocatalysis, sensing, and optoelectronic devices. However, metal-to-ligand charge-transfer (MLCT) excited states involving transition metals, particularly those with a 3 electronic configuration, present challenges due to rapid nonradiative relaxation via low-lying metal-centered (MC) states. In this work, an isoelectronic and isostructural series of cyclometalated complexes [MX(dpb)] with M = Ni(II), Pd(II), and Pt(II), dpb = 1,3-di(2-pyridyl)phenide, and auxiliary ligand X = chlorido, azido, and triazolato were studied by UV/vis absorption, steady-state, and time-resolved photoluminescence spectroscopy in solution and frozen glassy matrix at 77 K, along with DFT calculations.
View Article and Find Full Text PDFMikrochim Acta
February 2025
Gansu Key Laboratory of Efficient Utilization of Oil and Gas Resources in Longdong, College of Petroleum and Chemical Engineering, Longdong University, Qingyang, 745000, People's Republic of China.
A 3D neural network-shaped nitrogen-doped graphene-coated MnO composite (N@Gr-MnO) was successfully prepared by hydrothermal method. The nitrogen content in graphene is effectively regulated by changing the amount of urea added. Upon achieving a graphene oxide (GO) to urea mass proportion of 1/200, the resultant N@Gr exhibited maximal nitrogen concentration.
View Article and Find Full Text PDFNanoscale
March 2025
Department of Materials and Mineral Resources Engineering, National Taipei University of Technology, Taipei 106, Taiwan.
Antibiotics are vital tools in the fight against bacterial infections, with furazolidone (FD) and metronidazole (MD) being widely used to target pathogens like and . However, overuse of these antibiotics can lead to serious health complications, highlighting the urgent need for accurate, real-time detection of these drugs at precise levels. In this study, we explore the use of differential pulse voltammetry (DPV) for detecting FD and MD with high sensitivity, employing a dual detection method.
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